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Dec 12

Automated Extraction of Material Properties using LLM-based AI Agents

The rapid discovery of materials is constrained by the lack of large, machine-readable datasets that couple performance metrics with structural context. Existing databases are either small, manually curated, or biased toward first principles results, leaving experimental literature underexploited. We present an agentic, large language model (LLM)-driven workflow that autonomously extracts thermoelectric and structural-properties from about 10,000 full-text scientific articles. The pipeline integrates dynamic token allocation, zeroshot multi-agent extraction, and conditional table parsing to balance accuracy against computational cost. Benchmarking on 50 curated papers shows that GPT-4.1 achieves the highest accuracy (F1 = 0.91 for thermoelectric properties and 0.82 for structural fields), while GPT-4.1 Mini delivers nearly comparable performance (F1 = 0.89 and 0.81) at a fraction of the cost, enabling practical large scale deployment. Applying this workflow, we curated 27,822 temperature resolved property records with normalized units, spanning figure of merit (ZT), Seebeck coefficient, conductivity, resistivity, power factor, and thermal conductivity, together with structural attributes such as crystal class, space group, and doping strategy. Dataset analysis reproduces known thermoelectric trends, such as the superior performance of alloys over oxides and the advantage of p-type doping, while also surfacing broader structure-property correlations. To facilitate community access, we release an interactive web explorer with semantic filters, numeric queries, and CSV export. This study delivers the largest LLM-curated thermoelectric dataset to date, provides a reproducible and cost-profiled extraction pipeline, and establishes a foundation for scalable, data-driven materials discovery beyond thermoelectrics.

  • 2 authors
·
Sep 23

DefAn: Definitive Answer Dataset for LLMs Hallucination Evaluation

Large Language Models (LLMs) have demonstrated remarkable capabilities, revolutionizing the integration of AI in daily life applications. However, they are prone to hallucinations, generating claims that contradict established facts, deviating from prompts, and producing inconsistent responses when the same prompt is presented multiple times. Addressing these issues is challenging due to the lack of comprehensive and easily assessable benchmark datasets. Most existing datasets are small and rely on multiple-choice questions, which are inadequate for evaluating the generative prowess of LLMs. To measure hallucination in LLMs, this paper introduces a comprehensive benchmark dataset comprising over 75,000 prompts across eight domains. These prompts are designed to elicit definitive, concise, and informative answers. The dataset is divided into two segments: one publicly available for testing and assessing LLM performance and a hidden segment for benchmarking various LLMs. In our experiments, we tested six LLMs-GPT-3.5, LLama 2, LLama 3, Gemini, Mixtral, and Zephyr-revealing that overall factual hallucination ranges from 59% to 82% on the public dataset and 57% to 76% in the hidden benchmark. Prompt misalignment hallucination ranges from 6% to 95% in the public dataset and 17% to 94% in the hidden counterpart. Average consistency ranges from 21% to 61% and 22% to 63%, respectively. Domain-wise analysis shows that LLM performance significantly deteriorates when asked for specific numeric information while performing moderately with person, location, and date queries. Our dataset demonstrates its efficacy and serves as a comprehensive benchmark for LLM performance evaluation. Our dataset and LLMs responses are available at https://github.com/ashikiut/DefAn{https://github.com/ashikiut/DefAn}.

  • 4 authors
·
Jun 13, 2024